azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride

C54H70Cl4N14O10S2 — CID 157397576

IUPACazetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(N3CCC(O)CC3)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC(O)C3)cc(N3CCC(O)CC3)n2n1.Cl.OC1CNC1
InChIInChI=1S/C27H34ClN7O5S.C24H28Cl2N6O4S.C3H7NO.ClH/c1-41(39,40)31-21-6-5-17(28)12-20(21)27(38)34-9-3-2-4-23(34)22-13-25-29-24(33-15-19(37)16-33)14-26(35(25)30-22)32-10-7-18(36)8-11-32;1-37(35,36)29-18-6-5-15(25)12-17(18)24(34)31-9-3-2-4-20(31)19-13-22-27-21(26)14-23(32(22)28-19)30-10-7-16(33)8-11-30;5-3-1-4-2-3;/h5-6,12-14,18-19,23,31,36-37H,2-4,7-11,15-16H2,1H3;5-6,12-14,16,20,29,33H,2-4,7-11H2,1H3;3-5H,1-2H2;1H/t23-;20-;;/m00../s1
InChIKeyKNSJHWMOWPSYCA-YUYWYCADSA-N
MW1281.19 g/mol
LogP5.37
Rot. Bonds11

About azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride

azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride (PubChem CID 157397576) has the molecular formula C54H70Cl4N14O10S2 and a molecular weight of 1281.19 g/mol. Its IUPAC name is azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound Nameazetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride
PubChem CID157397576
Molecular FormulaC54H70Cl4N14O10S2
Molecular Weight1281.19 g/mol
Exact Mass1278.36
IUPAC Nameazetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(N3CCC(O)CC3)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC(O)C3)cc(N3CCC(O)CC3)n2n1.Cl.OC1CNC1
InChIInChI=1S/C27H34ClN7O5S.C24H28Cl2N6O4S.C3H7NO.ClH/c1-41(39,40)31-21-6-5-17(28)12-20(21)27(38)34-9-3-2-4-23(34)22-13-25-29-24(33-15-19(37)16-33)14-26(35(25)30-22)32-10-7-18(36)8-11-32;1-37(35,36)29-18-6-5-15(25)12-17(18)24(34)31-9-3-2-4-20(31)19-13-22-27-21(26)14-23(32(22)28-19)30-10-7-16(33)8-11-30;5-3-1-4-2-3;/h5-6,12-14,18-19,23,31,36-37H,2-4,7-11,15-16H2,1H3;5-6,12-14,16,20,29,33H,2-4,7-11H2,1H3;3-5H,1-2H2;1H/t23-;20-;;/m00../s1
InChIKeyKNSJHWMOWPSYCA-YUYWYCADSA-N
XLogP5.37
TPSA296.01 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001281.19
LogP ≤ 55.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Analyze azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride (CID 157397576) is azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride is CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(N3CCC(O)CC3)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC(O)C3)cc(N3CCC(O)CC3)n2n1.Cl.OC1CNC1.
What is the InChIKey of azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride?
The InChIKey is KNSJHWMOWPSYCA-YUYWYCADSA-N. The full InChI is InChI=1S/C27H34ClN7O5S.C24H28Cl2N6O4S.C3H7NO.ClH/c1-41(39,40)31-21-6-5-17(28)12-20(21)27(38)34-9-3-2-4-23(34)22-13-25-29-24(33-15-19(37)16-33)14-26(35(25)30-22)32-10-7-18(36)8-11-32;1-37(35,36)29-18-6-5-15(25)12-17(18)24(34)31-9-3-2-4-20(31)19-13-22-27-21(26)14-23(32(22)28-19)30-10-7-16(33)8-11-30;5-3-1-4-2-3;/h5-6,12-14,18-19,23,31,36-37H,2-4,7-11,15-16H2,1H3;5-6,12-14,16,20,29,33H,2-4,7-11H2,1H3;3-5H,1-2H2;1H/t23-;20-;;/m00../s1.
What are the key properties of azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride?
azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 1281.19 g/mol, XLogP of 5.37, 11 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-ol;N-[4-chloro-2-[(2S)-2-[5-chloro-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 157397576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).